LAMMPS (8 Feb 2023)
# simple water model with LATTE

units           metal
atom_style      full

read_data       data.water
Reading data file ...
  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  24 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     0 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.002 seconds

# replicate system if requested

variable        x index 1
variable        y index 1
variable        z index 1

variable        nrep equal v_x*v_y*v_z
if              "${nrep} > 1" then "replicate $x $y $z"

# initialize system

velocity        all create 0.0 87287 loop geom

pair_style      zero 1.0
pair_coeff      * *

neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

timestep        0.00025

fix             1 all nve

fix             2 all mdi/qm virial yes elements O H
fix_modify      2 energy yes

thermo_style    custom step temp pe etotal press

# dynamics

thermo          10

mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 extra latte.in.water command "run 100"
run 100
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes
   Step          Temp          PotEng         TotEng         Press     
         0   0             -104.95596     -104.95596      48235.444    
        10   336.53106     -105.96027     -104.95977      97996.851    
        20   529.06409     -106.53023     -104.95733      131519.85    
        30   753.62603     -107.19952     -104.959        49296.662    
        40   716.65647     -107.08803     -104.95742      28307.122    
        50   824.04393     -107.40823     -104.95836      102167.59    
        60   933.56146     -107.73479     -104.95933      92508.518    
        70   851.18489     -107.48767     -104.95711      13993.264    
        80   999.80278     -107.93147     -104.95907      36700.735    
        90   998.77487     -107.9257      -104.95636      107233.54    
       100   1281.4438     -108.76963     -104.95992      49702.389    
Loop time of 1.26869 on 1 procs for 100 steps with 24 atoms

Performance: 1.703 ns/day, 14.097 hours/ns, 78.821 timesteps/s, 1.892 katom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3605e-05 | 1.3605e-05 | 1.3605e-05 |   0.0 |  0.00
Bond    | 4.492e-06  | 4.492e-06  | 4.492e-06  |   0.0 |  0.00
Neigh   | 1.7779e-05 | 1.7779e-05 | 1.7779e-05 |   0.0 |  0.00
Comm    | 7.0791e-05 | 7.0791e-05 | 7.0791e-05 |   0.0 |  0.01
Output  | 0.00010052 | 0.00010052 | 0.00010052 |   0.0 |  0.01
Modify  | 1.2684     | 1.2684     | 1.2684     |   0.0 | 99.98
Other   |            | 6.755e-05  |            |       |  0.01

Nlocal:             24 ave          24 max          24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:             77 ave          77 max          77 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             31 ave          31 max          31 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31
Ave neighs/atom = 1.2916667
Ave special neighs/atom = 0
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:01
